ChemSpider 2D Image | 5-Benzyl-3-(3,4-dichlorobenzyl)-1,2,4-oxadiazole | C16H12Cl2N2O

5-Benzyl-3-(3,4-dichlorobenzyl)-1,2,4-oxadiazole

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID797323

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Oxadiazole, 3-[(3,4-dichlorophenyl)methyl]-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-3-(3,4-dichlorbenzyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-Benzyl-3-(3,4-dichlorobenzyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-Benzyl-3-(3,4-dichlorobenzyl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000049761 [DBID]
SMR000077831 [DBID]
ZINC00496850 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 481.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 244.7±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1789.41
ACD/KOC (pH 5.5): 7411.18
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1789.41
ACD/KOC (pH 7.4): 7411.18
Polar Surface Area: 39 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 241.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 5.9E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1824
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15731 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.0690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9529  (months      )
   Biowin4 (Primary Survey Model) :   2.9244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2708
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7573
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000787 Pa (5.9E-006 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7082 E-12 cm3/molecule-sec
      Half-Life =     0.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+005
      Log Koc:  5.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.552 (BCF = 3561)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+004  hours   (427.4 days)
    Half-Life from Model Lake :  1.12E+005  hours   (4668 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           21.9         1000       
   Water     4.68            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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